#------------------------------------------------------------------------------
#$Date: 2023-09-23 04:08:50 +0300 (Sat, 23 Sep 2023) $
#$Revision: 286484 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247435.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247435
loop_
_publ_author_name
'Zhang, Guoqi'
'Zeng, Haisu'
'Zadori, Nora'
'Marino, Camila'
'Zheng, Shengping'
'Neary, Michelle C.'
_publ_section_title
;
 Homoleptic octahedral CoII complexes as precatalysts for regioselective
 hydroboration of alkenes with high turnover frequencies
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              28089
_journal_page_last               28096
_journal_paper_doi               10.1039/D3RA06113B
_journal_volume                  13
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H28 Co N8, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C42 H31 B2 Co F8 N9'
_chemical_formula_weight         894.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2023-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.761(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7498(3)
_cell_length_b                   25.9051(8)
_cell_length_c                   8.5927(3)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.39
_cell_measurement_theta_min      3.41
_cell_volume                     1947.49(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            48092
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.507
_diffrn_reflns_theta_min         1.705
_exptl_absorpt_coefficient_mu    4.192
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       plate
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.083(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0854P)²+0.2937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                6938
_reflns_number_total             7602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra06113b2.cif
_cod_data_source_block           gz1602_pl
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7247435
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.44409(9) 0.77275(2) 0.00877(9) 0.00939(19) Uani 1 1 d . . . . .
N1 N -0.5287(4) 0.74987(16) 0.2327(5) 0.0123(8) Uani 1 1 d . . . . .
N2 N -0.3988(4) 0.69934(14) 0.0089(5) 0.0108(8) Uani 1 1 d . . . . .
N3 N -0.3469(5) 0.76185(16) -0.2215(5) 0.0127(8) Uani 1 1 d . . . . .
N4 N -0.2680(6) 0.43017(17) 0.0164(6) 0.0296(11) Uani 1 1 d . . . . .
N5 N -0.6562(5) 0.76871(15) -0.0767(5) 0.0134(8) Uani 1 1 d . . . . .
N6 N -0.4898(4) 0.84346(15) 0.0062(5) 0.0120(8) Uani 1 1 d . . . . .
N7 N -0.2482(4) 0.80005(15) 0.0946(4) 0.0121(8) Uani 1 1 d . . . . .
N8 N -0.6587(7) 1.10894(18) -0.0191(7) 0.0325(12) Uani 1 1 d . . . . .
C11 C -0.6002(6) 0.77851(19) 0.3389(6) 0.0161(10) Uani 1 1 d . . . . .
H11A H -0.608416 0.814678 0.322564 0.019 Uiso 1 1 calc R U . . .
C12 C -0.6624(6) 0.7574(2) 0.4716(6) 0.0214(11) Uani 1 1 d . . . . .
H12A H -0.711873 0.778887 0.545158 0.026 Uiso 1 1 calc R U . . .
C13 C -0.6519(7) 0.7051(2) 0.4959(7) 0.0249(12) Uani 1 1 d . . . . .
H13A H -0.695654 0.689842 0.585458 0.030 Uiso 1 1 calc R U . . .
C14 C -0.5764(7) 0.6747(2) 0.3878(6) 0.0210(10) Uani 1 1 d . . . . .
H14A H -0.566247 0.638492 0.402790 0.025 Uiso 1 1 calc R U . . .
C15 C -0.5164(5) 0.69854(18) 0.2575(6) 0.0128(9) Uani 1 1 d . . . . .
C21 C -0.4378(5) 0.67013(18) 0.1323(5) 0.0116(9) Uani 1 1 d . . . . .
C22 C -0.4095(5) 0.61731(18) 0.1351(6) 0.0157(9) Uani 1 1 d . . . . .
H22A H -0.439020 0.597245 0.222232 0.019 Uiso 1 1 calc R U . . .
C23 C -0.3379(5) 0.59397(19) 0.0097(6) 0.0150(9) Uani 1 1 d . . . . .
C24 C -0.2950(5) 0.62474(18) -0.1166(6) 0.0140(9) Uani 1 1 d . . . . .
H24A H -0.243015 0.610148 -0.202478 0.017 Uiso 1 1 calc R U . . .
C25 C -0.3302(5) 0.67733(18) -0.1135(5) 0.0125(9) Uani 1 1 d . . . . .
C31 C -0.3269(5) 0.7966(2) -0.3339(6) 0.0145(9) Uani 1 1 d . . . . .
H31A H -0.358777 0.831210 -0.317356 0.017 Uiso 1 1 calc R U . . .
C32 C -0.2605(6) 0.7835(2) -0.4750(6) 0.0186(10) Uani 1 1 d . . . . .
H32A H -0.245958 0.808952 -0.553007 0.022 Uiso 1 1 calc R U . . .
C33 C -0.2164(6) 0.7332(2) -0.4997(6) 0.0187(10) Uani 1 1 d . . . . .
H33A H -0.172005 0.723392 -0.595614 0.022 Uiso 1 1 calc R U . . .
C34 C -0.2373(6) 0.69692(19) -0.3832(6) 0.0157(9) Uani 1 1 d . . . . .
H34A H -0.207670 0.662003 -0.398037 0.019 Uiso 1 1 calc R U . . .
C35 C -0.3018(5) 0.71250(18) -0.2452(5) 0.0109(8) Uani 1 1 d . . . . .
C41 C -0.1619(8) 0.4623(2) -0.0393(8) 0.0323(14) Uani 1 1 d . . . . .
H41A H -0.069243 0.447761 -0.075449 0.039 Uiso 1 1 calc R U . . .
C42 C -0.1791(6) 0.5156(2) -0.0476(7) 0.0238(11) Uani 1 1 d . . . . .
H42A H -0.101417 0.536598 -0.090776 0.029 Uiso 1 1 calc R U . . .
C43 C -0.3130(6) 0.53742(19) 0.0091(6) 0.0170(10) Uani 1 1 d . . . . .
C44 C -0.4227(6) 0.5044(2) 0.0680(7) 0.0214(11) Uani 1 1 d . . . . .
H44A H -0.514788 0.517853 0.109035 0.026 Uiso 1 1 calc R U . . .
C45 C -0.3970(7) 0.4516(2) 0.0667(7) 0.0256(12) Uani 1 1 d . . . . .
H45A H -0.475256 0.429492 0.103511 0.031 Uiso 1 1 calc R U . . .
C51 C -0.7364(6) 0.72600(18) -0.1107(6) 0.0154(10) Uani 1 1 d . . . . .
H51A H -0.691697 0.693234 -0.090178 0.018 Uiso 1 1 calc R U . . .
C52 C -0.8817(6) 0.7281(2) -0.1746(6) 0.0195(11) Uani 1 1 d . . . . .
H52A H -0.936609 0.697246 -0.196157 0.023 Uiso 1 1 calc R U . . .
C53 C -0.9466(6) 0.7758(2) -0.2069(7) 0.0204(11) Uani 1 1 d . . . . .
H53A H -1.045168 0.777919 -0.254229 0.025 Uiso 1 1 calc R U . . .
C54 C -0.8659(6) 0.8204(2) -0.1694(6) 0.0165(10) Uani 1 1 d . . . . .
H54A H -0.908893 0.853507 -0.188649 0.020 Uiso 1 1 calc R U . . .
C55 C -0.7225(5) 0.81558(18) -0.1037(5) 0.0129(9) Uani 1 1 d . . . . .
C61 C -0.6256(5) 0.85936(19) -0.0518(6) 0.0138(9) Uani 1 1 d . . . . .
C62 C -0.6643(6) 0.91075(19) -0.0556(6) 0.0169(9) Uani 1 1 d . . . . .
H62A H -0.760661 0.921445 -0.096487 0.020 Uiso 1 1 calc R U . . .
C63 C -0.5590(6) 0.94722(19) 0.0020(6) 0.0170(10) Uani 1 1 d . . . . .
C64 C -0.4188(6) 0.92976(19) 0.0624(6) 0.0163(10) Uani 1 1 d . . . . .
H64A H -0.346604 0.953618 0.103820 0.020 Uiso 1 1 calc R U . . .
C65 C -0.3865(5) 0.87780(18) 0.0612(5) 0.0123(9) Uani 1 1 d . . . . .
C71 C -0.1229(6) 0.77273(19) 0.1346(6) 0.0154(10) Uani 1 1 d . . . . .
H71A H -0.122639 0.736454 0.118468 0.019 Uiso 1 1 calc R U . . .
C72 C 0.0052(6) 0.7959(2) 0.1985(6) 0.0188(10) Uani 1 1 d . . . . .
H72A H 0.091455 0.775596 0.227150 0.023 Uiso 1 1 calc R U . . .
C73 C 0.0078(6) 0.8484(2) 0.2206(6) 0.0203(11) Uani 1 1 d . . . . .
H73A H 0.095024 0.864467 0.266261 0.024 Uiso 1 1 calc R U . . .
C74 C -0.1185(6) 0.8778(2) 0.1756(6) 0.0196(10) Uani 1 1 d . . . . .
H74A H -0.118353 0.914246 0.187508 0.023 Uiso 1 1 calc R U . . .
C75 C -0.2451(6) 0.85225(19) 0.1127(6) 0.0141(9) Uani 1 1 d . . . . .
C81 C -0.7675(8) 1.0739(2) 0.0081(8) 0.0321(14) Uani 1 1 d . . . . .
H81A H -0.868818 1.085975 0.023147 0.038 Uiso 1 1 calc R U . . .
C82 C -0.7420(7) 1.0212(2) 0.0158(8) 0.0283(12) Uani 1 1 d . . . . .
H82A H -0.823804 0.998023 0.034413 0.034 Uiso 1 1 calc R U . . .
C83 C -0.5940(6) 1.0030(2) -0.0043(6) 0.0194(10) Uani 1 1 d . . . . .
C84 C -0.4791(6) 1.0387(2) -0.0314(6) 0.0210(11) Uani 1 1 d . . . . .
H84A H -0.376571 1.027740 -0.044976 0.025 Uiso 1 1 calc R U . . .
C85 C -0.5164(7) 1.0907(2) -0.0385(7) 0.0258(12) Uani 1 1 d . . . . .
H85A H -0.437023 1.114744 -0.058108 0.031 Uiso 1 1 calc R U . . .
N9 N -0.0062(11) 0.6580(3) 0.2024(11) 0.075(3) Uani 1 1 d . . . . .
C91 C 0.0730(9) 0.6227(3) 0.1858(9) 0.0423(16) Uani 1 1 d . . . . .
C92 C 0.1681(8) 0.5779(3) 0.1691(9) 0.0422(16) Uani 1 1 d . . . . .
H92A H 0.208551 0.567576 0.271406 0.063 Uiso 1 1 calc R U . . .
H92B H 0.253054 0.585909 0.100024 0.063 Uiso 1 1 calc R U . . .
H92C H 0.107508 0.549544 0.124620 0.063 Uiso 1 1 calc R U . . .
B1 B 0.2015(10) 0.4160(3) 0.2235(10) 0.0374(17) Uani 1 1 d . . . . .
F11 F 0.2187(7) 0.4148(3) 0.0646(6) 0.0767(17) Uani 1 1 d . . . . .
F12 F 0.2075(9) 0.46581(18) 0.2731(8) 0.087(2) Uani 1 1 d . . . . .
F13 F 0.0636(6) 0.3951(2) 0.2656(9) 0.078(2) Uani 1 1 d . . . . .
F14 F 0.3183(5) 0.38758(15) 0.2911(6) 0.0520(11) Uani 1 1 d . . . . .
B2 B 0.8555(15) 0.0602(5) 0.2079(16) 0.0252(15) Uani 0.663(19) 1 d D U P A 1
F21 F 0.7152(9) 0.0659(6) 0.2711(10) 0.080(5) Uani 0.663(19) 1 d D . P A 1
F22 F 0.8743(13) 0.0116(3) 0.1486(13) 0.060(3) Uani 0.663(19) 1 d D . P A 1
F23 F 0.8640(16) 0.0951(5) 0.0876(18) 0.065(4) Uani 0.663(19) 1 d D . P A 1
F24 F 0.9700(16) 0.0701(5) 0.3153(16) 0.054(3) Uani 0.663(19) 1 d D . P A 1
B2A B 0.868(3) 0.0614(9) 0.212(3) 0.0252(15) Uani 0.337(19) 1 d D U P A 2
F21A F 0.797(3) 0.1010(8) 0.285(2) 0.074(8) Uani 0.337(19) 1 d D . P A 2
F22A F 0.786(3) 0.0173(7) 0.237(3) 0.072(9) Uani 0.337(19) 1 d D . P A 2
F23A F 0.875(3) 0.0747(12) 0.0578(18) 0.055(7) Uani 0.337(19) 1 d D . P A 2
F24A F 1.010(2) 0.0566(11) 0.279(3) 0.046(5) Uani 0.337(19) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Co1 N2 179.16(18) . . ?
N6 Co1 N7 80.78(17) . . ?
N2 Co1 N7 99.96(17) . . ?
N6 Co1 N5 81.33(16) . . ?
N2 Co1 N5 97.94(17) . . ?
N7 Co1 N5 162.10(16) . . ?
N6 Co1 N1 101.75(17) . . ?
N2 Co1 N1 78.62(16) . . ?
N7 Co1 N1 94.10(15) . . ?
N5 Co1 N1 89.15(16) . . ?
N6 Co1 N3 101.61(17) . . ?
N2 Co1 N3 77.99(16) . . ?
N7 Co1 N3 92.18(16) . . ?
N5 Co1 N3 91.79(16) . . ?
N1 Co1 N3 156.49(15) . . ?
C11 N1 C15 118.4(4) . . ?
C11 N1 Co1 128.8(3) . . ?
C15 N1 Co1 112.6(3) . . ?
C25 N2 C21 119.8(4) . . ?
C25 N2 Co1 120.5(3) . . ?
C21 N2 Co1 119.7(3) . . ?
C31 N3 C35 119.1(4) . . ?
C31 N3 Co1 128.7(3) . . ?
C35 N3 Co1 112.1(3) . . ?
C45 N4 C41 116.8(5) . . ?
C51 N5 C55 118.5(4) . . ?
C51 N5 Co1 127.4(3) . . ?
C55 N5 Co1 114.1(3) . . ?
C61 N6 C65 120.7(4) . . ?
C61 N6 Co1 119.4(3) . . ?
C65 N6 Co1 119.9(3) . . ?
C71 N7 C75 118.6(4) . . ?
C71 N7 Co1 127.1(3) . . ?
C75 N7 Co1 114.3(3) . . ?
C81 N8 C85 116.5(5) . . ?
N1 C11 C12 122.5(5) . . ?
N1 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 119.2(5) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C15 C14 C13 118.3(5) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
N1 C15 C14 122.4(4) . . ?
N1 C15 C21 114.3(4) . . ?
C14 C15 C21 123.3(4) . . ?
N2 C21 C22 121.2(4) . . ?
N2 C21 C15 114.6(4) . . ?
C22 C21 C15 124.1(4) . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C23 C24 118.7(4) . . ?
C22 C23 C43 120.0(4) . . ?
C24 C23 C43 121.2(4) . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
N2 C25 C24 121.9(4) . . ?
N2 C25 C35 114.8(4) . . ?
C24 C25 C35 123.2(4) . . ?
N3 C31 C32 121.8(5) . . ?
N3 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 119.3(5) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C35 C34 C33 118.8(5) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
N3 C35 C34 121.9(4) . . ?
N3 C35 C25 114.5(4) . . ?
C34 C35 C25 123.6(4) . . ?
N4 C41 C42 124.1(5) . . ?
N4 C41 H41A 118.0 . . ?
C42 C41 H41A 118.0 . . ?
C41 C42 C43 118.4(5) . . ?
C41 C42 H42A 120.8 . . ?
C43 C42 H42A 120.8 . . ?
C44 C43 C42 117.8(5) . . ?
C44 C43 C23 120.4(5) . . ?
C42 C43 C23 121.8(5) . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
N4 C45 C44 123.4(5) . . ?
N4 C45 H45A 118.3 . . ?
C44 C45 H45A 118.3 . . ?
N5 C51 C52 122.1(5) . . ?
N5 C51 H51A 119.0 . . ?
C52 C51 H51A 119.0 . . ?
C51 C52 C53 119.3(5) . . ?
C51 C52 H52A 120.4 . . ?
C53 C52 H52A 120.4 . . ?
C52 C53 C54 119.2(5) . . ?
C52 C53 H53A 120.4 . . ?
C54 C53 H53A 120.4 . . ?
C55 C54 C53 118.5(5) . . ?
C55 C54 H54A 120.7 . . ?
C53 C54 H54A 120.7 . . ?
N5 C55 C54 122.3(5) . . ?
N5 C55 C61 112.9(4) . . ?
C54 C55 C61 124.7(5) . . ?
N6 C61 C62 121.4(4) . . ?
N6 C61 C55 112.1(4) . . ?
C62 C61 C55 126.5(4) . . ?
C61 C62 C63 118.8(5) . . ?
C61 C62 H62A 120.6 . . ?
C63 C62 H62A 120.6 . . ?
C64 C63 C62 118.7(5) . . ?
C64 C63 C83 120.6(5) . . ?
C62 C63 C83 120.6(5) . . ?
C65 C64 C63 119.5(4) . . ?
C65 C64 H64A 120.3 . . ?
C63 C64 H64A 120.3 . . ?
N6 C65 C64 120.7(4) . . ?
N6 C65 C75 111.5(4) . . ?
C64 C65 C75 127.7(4) . . ?
N7 C71 C72 121.9(5) . . ?
N7 C71 H71A 119.1 . . ?
C72 C71 H71A 119.1 . . ?
C73 C72 C71 119.9(5) . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C72 C73 C74 119.4(5) . . ?
C72 C73 H73A 120.3 . . ?
C74 C73 H73A 120.3 . . ?
C75 C74 C73 118.1(5) . . ?
C75 C74 H74A 120.9 . . ?
C73 C74 H74A 120.9 . . ?
N7 C75 C74 122.0(5) . . ?
N7 C75 C65 113.5(4) . . ?
C74 C75 C65 124.5(4) . . ?
N8 C81 C82 124.2(6) . . ?
N8 C81 H81A 117.9 . . ?
C82 C81 H81A 117.9 . . ?
C81 C82 C83 118.6(5) . . ?
C81 C82 H82A 120.7 . . ?
C83 C82 H82A 120.7 . . ?
C84 C83 C82 118.1(5) . . ?
C84 C83 C63 120.5(5) . . ?
C82 C83 C63 121.4(5) . . ?
C85 C84 C83 119.0(5) . . ?
C85 C84 H84A 120.5 . . ?
C83 C84 H84A 120.5 . . ?
N8 C85 C84 123.6(5) . . ?
N8 C85 H85A 118.2 . . ?
C84 C85 H85A 118.2 . . ?
N9 C91 C92 177.9(9) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F12 B1 F13 108.8(7) . . ?
F12 B1 F11 109.2(6) . . ?
F13 B1 F11 111.1(8) . . ?
F12 B1 F14 110.5(7) . . ?
F13 B1 F14 109.0(6) . . ?
F11 B1 F14 108.3(6) . . ?
F21 B2 F22 111.3(12) . . ?
F21 B2 F23 106.7(12) . . ?
F22 B2 F23 108.4(11) . . ?
F21 B2 F24 111.4(12) . . ?
F22 B2 F24 109.3(11) . . ?
F23 B2 F24 109.6(12) . . ?
F21A B2A F22A 109(2) . . ?
F21A B2A F23A 106.7(19) . . ?
F22A B2A F23A 113(2) . . ?
F21A B2A F24A 107.1(19) . . ?
F22A B2A F24A 109(2) . . ?
F23A B2A F24A 112(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6 1.875(4) . ?
Co1 N2 1.943(4) . ?
Co1 N7 1.987(4) . ?
Co1 N5 1.989(4) . ?
Co1 N1 2.154(4) . ?
Co1 N3 2.182(4) . ?
N1 C11 1.337(7) . ?
N1 C15 1.351(6) . ?
N2 C25 1.345(6) . ?
N2 C21 1.350(6) . ?
N3 C31 1.334(7) . ?
N3 C35 1.354(6) . ?
N4 C45 1.335(8) . ?
N4 C41 1.340(8) . ?
N5 C51 1.340(6) . ?
N5 C55 1.364(6) . ?
N6 C61 1.346(6) . ?
N6 C65 1.349(6) . ?
N7 C71 1.346(6) . ?
N7 C75 1.361(6) . ?
N8 C81 1.338(8) . ?
N8 C85 1.344(8) . ?
C11 C12 1.382(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.376(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(7) . ?
C14 H14A 0.9500 . ?
C15 C21 1.481(7) . ?
C21 C22 1.390(6) . ?
C22 C23 1.392(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.402(7) . ?
C23 C43 1.481(7) . ?
C24 C25 1.397(6) . ?
C24 H24A 0.9500 . ?
C25 C35 1.476(6) . ?
C31 C32 1.393(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.378(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.387(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(7) . ?
C34 H34A 0.9500 . ?
C41 C42 1.390(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.395(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.387(7) . ?
C44 C45 1.386(7) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C51 C52 1.379(8) . ?
C51 H51A 0.9500 . ?
C52 C53 1.386(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.391(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.375(7) . ?
C54 H54A 0.9500 . ?
C55 C61 1.481(7) . ?
C61 C62 1.374(7) . ?
C62 C63 1.405(7) . ?
C62 H62A 0.9500 . ?
C63 C64 1.400(7) . ?
C63 C83 1.477(7) . ?
C64 C65 1.375(7) . ?
C64 H64A 0.9500 . ?
C65 C75 1.467(7) . ?
C71 C72 1.378(8) . ?
C71 H71A 0.9500 . ?
C72 C73 1.372(8) . ?
C72 H72A 0.9500 . ?
C73 C74 1.393(7) . ?
C73 H73A 0.9500 . ?
C74 C75 1.393(7) . ?
C74 H74A 0.9500 . ?
C81 C82 1.384(8) . ?
C81 H81A 0.9500 . ?
C82 C83 1.392(8) . ?
C82 H82A 0.9500 . ?
C83 C84 1.389(8) . ?
C84 C85 1.386(8) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
N9 C91 1.157(10) . ?
C91 C92 1.437(10) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
B1 F12 1.359(9) . ?
B1 F13 1.375(10) . ?
B1 F11 1.377(10) . ?
B1 F14 1.382(10) . ?
B2 F21 1.356(14) . ?
B2 F22 1.367(14) . ?
B2 F23 1.375(14) . ?
B2 F24 1.377(13) . ?
B2A F21A 1.35(2) . ?
B2A F22A 1.36(2) . ?
B2A F23A 1.37(2) . ?
B2A F24A 1.37(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Co1 N6 C61 177.5(4) . . . . ?
N5 Co1 N6 C61 -2.9(4) . . . . ?
N1 Co1 N6 C61 -90.2(4) . . . . ?
N3 Co1 N6 C61 87.2(4) . . . . ?
N7 Co1 N6 C65 -2.1(4) . . . . ?
N5 Co1 N6 C65 177.6(4) . . . . ?
N1 Co1 N6 C65 90.3(4) . . . . ?
N3 Co1 N6 C65 -92.4(4) . . . . ?
C15 N1 C11 C12 -0.5(7) . . . . ?
Co1 N1 C11 C12 173.2(4) . . . . ?
N1 C11 C12 C13 -0.4(8) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C11 N1 C15 C14 0.7(7) . . . . ?
Co1 N1 C15 C14 -174.0(4) . . . . ?
C11 N1 C15 C21 179.1(4) . . . . ?
Co1 N1 C15 C21 4.4(5) . . . . ?
C13 C14 C15 N1 0.1(8) . . . . ?
C13 C14 C15 C21 -178.2(5) . . . . ?
C25 N2 C21 C22 -0.5(7) . . . . ?
Co1 N2 C21 C22 178.8(3) . . . . ?
C25 N2 C21 C15 -178.3(4) . . . . ?
Co1 N2 C21 C15 1.0(5) . . . . ?
N1 C15 C21 N2 -3.7(6) . . . . ?
C14 C15 C21 N2 174.6(5) . . . . ?
N1 C15 C21 C22 178.6(4) . . . . ?
C14 C15 C21 C22 -3.1(8) . . . . ?
N2 C21 C22 C23 0.9(7) . . . . ?
C15 C21 C22 C23 178.5(4) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C21 C22 C23 C43 -177.6(4) . . . . ?
C22 C23 C24 C25 -2.0(7) . . . . ?
C43 C23 C24 C25 176.0(4) . . . . ?
C21 N2 C25 C24 -1.1(7) . . . . ?
Co1 N2 C25 C24 179.5(3) . . . . ?
C21 N2 C25 C35 176.4(4) . . . . ?
Co1 N2 C25 C35 -3.0(5) . . . . ?
C23 C24 C25 N2 2.4(7) . . . . ?
C23 C24 C25 C35 -174.9(4) . . . . ?
C35 N3 C31 C32 -0.1(7) . . . . ?
Co1 N3 C31 C32 179.1(4) . . . . ?
N3 C31 C32 C33 0.9(7) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C32 C33 C34 C35 -0.1(8) . . . . ?
C31 N3 C35 C34 -0.8(7) . . . . ?
Co1 N3 C35 C34 179.9(4) . . . . ?
C31 N3 C35 C25 -179.7(4) . . . . ?
Co1 N3 C35 C25 1.0(5) . . . . ?
C33 C34 C35 N3 0.9(7) . . . . ?
C33 C34 C35 C25 179.7(5) . . . . ?
N2 C25 C35 N3 1.1(6) . . . . ?
C24 C25 C35 N3 178.5(4) . . . . ?
N2 C25 C35 C34 -177.8(4) . . . . ?
C24 C25 C35 C34 -0.4(7) . . . . ?
C45 N4 C41 C42 -0.1(10) . . . . ?
N4 C41 C42 C43 1.7(10) . . . . ?
C41 C42 C43 C44 -1.1(8) . . . . ?
C41 C42 C43 C23 177.8(5) . . . . ?
C22 C23 C43 C44 37.9(7) . . . . ?
C24 C23 C43 C44 -140.0(5) . . . . ?
C22 C23 C43 C42 -141.0(5) . . . . ?
C24 C23 C43 C42 41.1(7) . . . . ?
C42 C43 C44 C45 -0.9(8) . . . . ?
C23 C43 C44 C45 -179.8(5) . . . . ?
C41 N4 C45 C44 -2.1(9) . . . . ?
C43 C44 C45 N4 2.6(9) . . . . ?
C55 N5 C51 C52 1.3(7) . . . . ?
Co1 N5 C51 C52 -177.8(4) . . . . ?
N5 C51 C52 C53 0.9(8) . . . . ?
C51 C52 C53 C54 -2.2(8) . . . . ?
C52 C53 C54 C55 1.2(8) . . . . ?
C51 N5 C55 C54 -2.3(7) . . . . ?
Co1 N5 C55 C54 176.9(4) . . . . ?
C51 N5 C55 C61 176.3(4) . . . . ?
Co1 N5 C55 C61 -4.4(5) . . . . ?
C53 C54 C55 N5 1.1(7) . . . . ?
C53 C54 C55 C61 -177.4(5) . . . . ?
C65 N6 C61 C62 -0.7(7) . . . . ?
Co1 N6 C61 C62 179.8(4) . . . . ?
C65 N6 C61 C55 -179.2(4) . . . . ?
Co1 N6 C61 C55 1.2(5) . . . . ?
N5 C55 C61 N6 2.2(6) . . . . ?
C54 C55 C61 N6 -179.1(4) . . . . ?
N5 C55 C61 C62 -176.2(5) . . . . ?
C54 C55 C61 C62 2.4(8) . . . . ?
N6 C61 C62 C63 0.2(7) . . . . ?
C55 C61 C62 C63 178.5(5) . . . . ?
C61 C62 C63 C64 -0.5(7) . . . . ?
C61 C62 C63 C83 178.1(5) . . . . ?
C62 C63 C64 C65 1.2(8) . . . . ?
C83 C63 C64 C65 -177.4(5) . . . . ?
C61 N6 C65 C64 1.4(7) . . . . ?
Co1 N6 C65 C64 -179.0(4) . . . . ?
C61 N6 C65 C75 -177.8(4) . . . . ?
Co1 N6 C65 C75 1.8(5) . . . . ?
C63 C64 C65 N6 -1.7(7) . . . . ?
C63 C64 C65 C75 177.3(5) . . . . ?
C75 N7 C71 C72 2.5(7) . . . . ?
Co1 N7 C71 C72 -177.6(4) . . . . ?
N7 C71 C72 C73 -1.0(8) . . . . ?
C71 C72 C73 C74 -1.1(8) . . . . ?
C72 C73 C74 C75 1.5(8) . . . . ?
C71 N7 C75 C74 -2.1(7) . . . . ?
Co1 N7 C75 C74 178.1(4) . . . . ?
C71 N7 C75 C65 178.4(4) . . . . ?
Co1 N7 C75 C65 -1.4(5) . . . . ?
C73 C74 C75 N7 0.1(8) . . . . ?
C73 C74 C75 C65 179.5(5) . . . . ?
N6 C65 C75 N7 -0.1(6) . . . . ?
C64 C65 C75 N7 -179.2(5) . . . . ?
N6 C65 C75 C74 -179.6(5) . . . . ?
C64 C65 C75 C74 1.3(8) . . . . ?
C85 N8 C81 C82 -0.5(11) . . . . ?
N8 C81 C82 C83 0.7(11) . . . . ?
C81 C82 C83 C84 -0.1(9) . . . . ?
C81 C82 C83 C63 -179.8(6) . . . . ?
C64 C63 C83 C84 34.1(8) . . . . ?
C62 C63 C83 C84 -144.4(5) . . . . ?
C64 C63 C83 C82 -146.2(6) . . . . ?
C62 C63 C83 C82 35.2(8) . . . . ?
C82 C83 C84 C85 -0.4(8) . . . . ?
C63 C83 C84 C85 179.2(5) . . . . ?
C81 N8 C85 C84 -0.1(10) . . . . ?
C83 C84 C85 N8 0.6(9) . . . . ?
